6-Fluoro-18,23-dimethyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (C22H14FN3O2) - #1949

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A 0 1.102 eV
LUMO+2 A 0 0.696 eV
LUMO+1 A 0 -0.398 eV
LUMO ● A 0 -1.313 eV
HOMO ● A 2 -6.895 eV
HOMO-1 A 2 -7.179 eV
HOMO-2 A 2 -8.009 eV
HOMO-3 A 2 -8.354 eV
HOMO-4 A 2 -9.095 eV
HOMO-5 A 2 -9.246 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -34312.33

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:16:24

Legacy ID None

System

Full Name 6-Fluoro-18,23-dimethyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

Short Name CID5330752

Formula C22H14FN3O2

Mass 371.4 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1949 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM